CID 5748698

Dipentaerythritol laurate

Structural Information

Molecular Formula
C21H42O7
SMILES
CCCCCCCCCCCC(=O)OC[C@H](CO)COCOCC(CO)CO
InChI
InChI=1S/C21H42O7/c1-2-3-4-5-6-7-8-9-10-11-21(25)28-17-20(14-24)16-27-18-26-15-19(12-22)13-23/h19-20,22-24H,2-18H2,1H3/t20-/m1/s1
InChIKey
IWESMQHBWXNAIU-HXUWFJFHSA-N
Compound name
[(2R)-3-hydroxy-2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methoxymethyl]propyl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

406.29306 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.30034 205.9
[M+Na]+ 429.28228 213.2
[M-H]- 405.28578 201.0
[M+NH4]+ 424.32688 208.7
[M+K]+ 445.25622 202.7
[M+H-H2O]+ 389.29032 198.1
[M+HCOO]- 451.29126 213.3
[M+CH3COO]- 465.30691 219.0
[M+Na-2H]- 427.26773 200.3
[M]+ 406.29251 207.9
[M]- 406.29361 207.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe